N'-propan-2-ylbut-2-enediamide

C7H12N2O2 — CID 123472927

IUPACN'-propan-2-ylbut-2-enediamide
SMILESCC(C)NC(=O)C=CC(N)=O
InChIInChI=1S/C7H12N2O2/c1-5(2)9-7(11)4-3-6(8)10/h3-5H,1-2H3,(H2,8,10)(H,9,11)
InChIKeyNEJHGWYTZPBYTF-UHFFFAOYSA-N
MW156.19 g/mol
LogP-0.45
Rot. Bonds3

About N'-propan-2-ylbut-2-enediamide

N'-propan-2-ylbut-2-enediamide (PubChem CID 123472927) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is N'-propan-2-ylbut-2-enediamide.

Molecular Properties

Compound NameN'-propan-2-ylbut-2-enediamide
PubChem CID123472927
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC NameN'-propan-2-ylbut-2-enediamide
SMILESCC(C)NC(=O)C=CC(N)=O
InChIInChI=1S/C7H12N2O2/c1-5(2)9-7(11)4-3-6(8)10/h3-5H,1-2H3,(H2,8,10)(H,9,11)
InChIKeyNEJHGWYTZPBYTF-UHFFFAOYSA-N
XLogP-0.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-propan-2-ylbut-2-enediamide?
The IUPAC name of N'-propan-2-ylbut-2-enediamide (CID 123472927) is N'-propan-2-ylbut-2-enediamide.
What is the SMILES notation for N'-propan-2-ylbut-2-enediamide?
The canonical SMILES for N'-propan-2-ylbut-2-enediamide is CC(C)NC(=O)C=CC(N)=O.
What is the InChIKey of N'-propan-2-ylbut-2-enediamide?
The InChIKey is NEJHGWYTZPBYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-5(2)9-7(11)4-3-6(8)10/h3-5H,1-2H3,(H2,8,10)(H,9,11).
What are the key properties of N'-propan-2-ylbut-2-enediamide?
N'-propan-2-ylbut-2-enediamide has a molecular weight of 156.19 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-ylbut-2-enediamide is sourced from PubChem (CID 123472927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).